PubChemLite - Eltrombopag (C25H22N4O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)N2C(=O)C(=C(N2)C)N=NC3=CC=CC(=C3O)C4=CC(=CC=C4)C(=O)O)C

InChI

InChI=1S/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,28,30H,1-3H3,(H,32,33)

InChIKey

SVOQIEJWJCQGDQ-UHFFFAOYSA-N

Compound name

3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	443.17138	207.3
[M+Na]+	465.15332	215.9
[M-H]-	441.15682	218.2
[M+NH4]+	460.19792	214.3
[M+K]+	481.12726	209.5
[M+H-H2O]+	425.16136	196.1
[M+HCOO]-	487.16230	229.0
[M+CH3COO]-	501.17795	236.6
[M+Na-2H]-	463.13877	205.8
[M]+	442.16355	209.5
[M]-	442.16465	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.17138

207.3

[M+Na]+

465.15332

215.9

[M-H]-

441.15682

218.2

[M+NH4]+

460.19792

214.3

[M+K]+

481.12726

209.5

[M+H-H2O]+

425.16136

196.1

[M+HCOO]-

487.16230

229.0

[M+CH3COO]-

501.17795

236.6

[M+Na-2H]-

463.13877

205.8

[M]+

442.16355

209.5

[M]-

442.16465

209.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Eltrombopag

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe